Commit 8ae57276 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Added S87, S88 & S89

Added CHLORINETPS, UBABIOCIDES and PRORISKPFAS thanks to Hiba! Also updated classification/annotation tracking.
parent 05b30150
InChIKeyFile TreeTitle ToolTip TopicKeywords DetailedAnnotations Priority Note
https://zenodo.org/record/4249026/files/SusDat_InChIKeys_20200618.txt S00 | SUSDAT | Merged NORMAN Suspect List: SusDat "A merged list of >100,000 structures from the NORMAN Network Suspect List Exchange, available from https://www.norman-network.com/nds/susdat/. Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Hazard and Exposure values provided by Stellan Fischer, KEMI. Dataset DOI:10.5281/zenodo.2664077" Pred|Expt yes med High profile list but challenging; summarized collection of all others
https://zenodo.org/record/3247682/files/MassBankEU_InChIKeys_17062019.txt S01 | MASSBANK | NORMAN Compounds in MassBank EU "A list of NORMAN contributions to MassBank.EU (www.massbank.eu), typically processed with RMassBank (Stravs et al. 2013, DOI: 10.1002/jms.3131). Dataset DOI: 10.5281/zenodo.2621390" MS yes med Information on ionisation modes and fragments. Could request update
https://zenodo.org/record/3247682/files/MassBankEU_InChIKeys_17062019.txt S01 | MASSBANK | NORMAN Compounds in MassBank EU "A list of NORMAN contributions to MassBank.EU (www.massbank.eu), typically processed with RMassBank (Stravs et al. 2013, DOI: 10.1002/jms.3131). Dataset DOI: 10.5281/zenodo.2621390" MS yes med Annotation via MassBankEU directly
https://zenodo.org/record/3544809/files/STOFF-IDENT_06092017_InChIKeys.txt S02 | STOFFIDENT | HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances The STOFF-IDENT database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See https://www.lfu.bayern.de/stoffident/#!home (single search for free; batch search after free registration). Dataset DOI: 10.5281/zenodo.2621451 Expo|Pred "yes, but" med "Original files have richer information, would have to re-extract. Large & challenging list"
https://zenodo.org/record/3723469/files/S3_NORMANCT15_merged_InChIKeys.txt S03 | NORMANCT15 | NORMAN Collaborative Trial Targets and Suspects "Collated lists of target and suspect chemicals identified in the NORMAN Collaborative Trial (Schymanski et al. 2015., DOI: 10.1007/s00216-015-8681-7). Dataset DOI: 10.5281/zenodo.2621478" Expt no low Experimental data available but very challenging to add
https://zenodo.org/record/2621917/files/Bade_etal_2015_InChIKeys.txt S04 | UJIBADE | Target List from UJI used in Bade et al 2015 "List of target substances from University Jaume I, used in Bade et al 2015, Sci. Tot. Environ. 538: 934-941. DOI: 10.1016/j.scitotenv.2015.08.078. Dataset DOI: 10.5281/zenodo.2621916" Expt no low Experimental data available (RTs) but challenging to add
......@@ -28,14 +28,14 @@ https://zenodo.org/record/3653165/files/OECDPFAS_InChIKeys_22012019.txt S25 | OE
https://zenodo.org/record/2648816/files/AAFC_Mycotoxins_Mar2018_InChIKeys.txt S26 | MYCOTOXINS | List of Mycotoxins from AAFC A list of mycotoxins and fungal secondary metabolites provided by Justin Renaud and Mark Sumarah (Agriculture and Agri-Food Canada / Government of Canada). Dataset DOI: 10.5281/zenodo.2648815 Toxins|Expt no med Link to measured MS data avail.
NA S27 | KWRSJERPS2 | Extended Suspect List from Sjerps? et al? (KWRSJERPS) "The extended suspect list (mainly REACH substances) from Table S4 from Sjerps et al. 2016 Water Research 93: 254-264, DOI: 10.1016/j.watres.2016.02.034. Data in an uncurated state. Dataset DOI: 10.5281/zenodo.2648817" Reg no low "low quality dataset. No InChIKeys available, can only map by Name or CAS"
https://zenodo.org/record/3542001/files/EUBIOCIDES_all_InChIKeys_30072018.txt S28 | EUBIOCIDES | Biocides from the NORMAN Priority List "Compounds currently used in the EU as biocides (and partly also as PPP or industrial chemicals) or compounds recently banned as biocides from the 2015 NORMAN priority list, which have been prioritized and assessed for exposure by NORMAN using data from ECHA and other sources. Provided by H. Ruedel, Fraunhofer IME. Dataset DOI: 10.5281/zenodo.2648819" Reg|Pest yes med "Contains details on biocide approval, products, status"
https://zenodo.org/record/3548844/files/TPPT_Phytotoxin_InChIKeys_20112019.txt S29 | PHYTOTOXINS | Toxic Plant Phytotoxin (TPPT) Database "A comprehensive toxic plant-phytotoxin (TPPT) database provided by Guenthardt et al 2018, DOI: 10.1021/acs.jafc.8b01639. More information on the Agroscope TPPT website (https://www.agroscope.admin.ch/agroscope/en/home/publications/apps/tppt.html). Dataset DOI: 10.5281/zenodo.2652993" Toxins|Lit|NP yes med "Plant genus information, lit references"
https://zenodo.org/record/3548844/files/TPPT_Phytotoxin_InChIKeys_20112019.txt S29 | PHYTOTOXINS | Toxic Plant Phytotoxin (TPPT) Database "A comprehensive toxic plant-phytotoxin (TPPT) database provided by Guenthardt et al 2018, DOI: 10.1021/acs.jafc.8b01639. More information on the Agroscope TPPT website (https://www.agroscope.admin.ch/agroscope/en/home/publications/apps/tppt.html). Dataset DOI: 10.5281/zenodo.2652993" Toxins|Lit|NP yes med Done (Tiejun)
https://zenodo.org/record/2653012/files/PhenolicAntioxidants_Jan2019_InChIKeys.txt S30 | PHENANTIOX | A list of Phenolic Antioxidants from KEMI and NILU "A list of possible phenolic antioxidants with exposure scores compiled by Stellan Fischer (Swedish Chemicals Agency, KEMI) and Pawel Rostkowski (Norwegian Institute for Air Research, NILU). Mapped to CompTox information using CAS numbers. Dataset DOI: 10.5281/zenodo.2653011" Expo|Use no low Structures only
https://zenodo.org/record/2653017/files/WRTMSD_InChIKeys.txt "S31 | WRTMSD | Wiley Registry of Tandem Mass Spectral Data, MSforID" "The ""Wiley Registry of Tandem Mass Spectral Data, MSforID"" contains high-quality tandem MS acquired on a QqTOF instrument, developed by Herbert Oberacher (Medical University of Innsbruck, Austria). More information at www.msforid.com. Dataset DOI: 10.5281/zenodo.2653016" MS no med-high Can use this to boost MS/MS classifications. Active collaborator
https://zenodo.org/record/4248826/files/REACH2017_InChIKeys.txt S32 | REACH2017 | 2017 List of REACH Chemicals "A 2017 list of REACH chemicals including InChIKeys and spectral information, provided by N. Alygizakis and J. Slobodnik, EI. Dataset DOI: 10.5281/zenodo.2653020" Reg|Use yes med regulatory data (ECHA)
https://zenodo.org/record/4248748/files/SOLUTIONSMLOS_InChIKeys.txt S33 | SOLUTIONSMLOS | Chemicals used for modelling in the SOLUTIONS project "SOLUTIONSMLOS contains the chemicals used for modelling in the SOLUTIONS project (www.solutions-project.eu/), provided by Jaroslav Slobodnik (EI). Dataset DOI: 10.5281/zenodo.2653022" yes low "EC#, CAS#, Tox refs, but uncurated"
https://zenodo.org/record/2653032/files/EXPOSOMEXPL_InChIKeys_24012019.txt S34 | EXPOSOMEXPL | Biomarkers from Exposome Explorer "The Exposome-Explorer (http://exposome-explorer.iarc.fr/) is dedicated to biomarkers of exposure to environmental risk factors for diseases (Neveu et al 2017, DOI: 10.1093/nar/gkw980). Provided by Reza Salek and Vanessa Neveu (IARC), mapping files to all discrete chemicals by A. Williams/E. Schymanski. Dataset DOI: 10.5281/zenodo.2653031" Biomarkers "no, but " med Original data may have richer information; would have to re-extract
https://zenodo.org/record/3653164/files/INDOORCT16_merged_InChIKeys.txt S35 | INDOORCT16 | Indoor Environment Substances from the 2016 Collaborative NORMAN Dust Trial "Merged files from the NORMAN Indoor Dust Collaborative Trial, 2016 provided by Peter Haglund (UMU) and Pawel Rostkowski (NILU). Details in Rostkowski et al. 2019 DOI: 10.1007/s00216-019-01615-6. Dataset DOI: 10.5281/zenodo.2653206" Dust GC/LC low
https://zenodo.org/record/4323239/files/S36_UBAPMT_Dec2020_InChIKeys.txt "S36 | UBAPMT | Potential Persistent, Mobile and Toxic (PMT) substances" "A list of REACH substances that could fulfil proposed (very) Persistent, (very) Mobile and Toxic (PMT/vPvM) criteria, proposed by UBA. Derived from a research project by Norwegian Geotechnical Institute (NGI). Updated version provided by Hans Peter Arp, details in the technical note UBA Report 126/2019. Dataset DOI: 10.5281/zenodo.2653212" Water|Reg|Expt|Prio yes done "PMT data, classifications, related to other lists contact to collaborator"
https://zenodo.org/record/4323239/files/S36_UBAPMT_Dec2020_InChIKeys.txt "S36 | UBAPMT | Potential Persistent, Mobile and Toxic (PMT) substances" "A list of REACH substances that could fulfil proposed (very) Persistent, (very) Mobile and Toxic (PMT/vPvM) criteria, proposed by UBA. Derived from a research project by Norwegian Geotechnical Institute (NGI). Updated version provided by Hans Peter Arp, details in the technical note UBA Report 126/2019. Dataset DOI: 10.5281/zenodo.2653212" Water|Reg|Expt|Prio yes done Done
https://zenodo.org/record/3242298/files/litminedneuro_InChIKeys_10062019.txt S37 | LITMINEDNEURO | Neurotoxicants from literature mining PubMed "A list of chemicals associated with neurotoxicity compiled through systematic literature mining of PubMed using MeSH terms, compiled by Nancy Baker, Antony Williams (US EPA) and Emma Schymanski (LCSB), details in Schymanski et al. 2019, DOI: 10.1039/C9EM00068B. Dataset DOI: 10.5281/zenodo.2653214" Toxins "no, but " med Classifications available (thru MeSH) but not in this list. To discuss
https://zenodo.org/record/3541788/files/SOLNSLMCTPS_InChIKeys.txt S38 | SOLNSLMCTPS | SOLUTIONS Predicted Transformation Products by LMC "Predicted Transformation Products calculated by LMC during the SOLUTIONS project (www.solutions-project.eu/), interactive table available from https://www.normandata.eu/solutions/modelsTransformationProducts.php. Dataset DOI: 10.5281/zenodo.2653560" Pred|TPs "yes, but" med-low TP mappings available but some predicted. To discuss
https://zenodo.org/record/3541665/files/KEMIWWSUS_InChIKeys_12022019.txt S39 | KEMIWWSUS | Wastewater Suspect List based on Swedish Product Data "A prioritized list of substances relevant for wastewater based on Swedish product registry data, including scores. Provided by Stellan Fischer, Swedish Chemicals Agency (KEMI). Dataset DOI: 10.5281/zenodo.2653566" Water|Haz|Expo no med Original data source may have richer information; would have to contact.
......@@ -45,8 +45,8 @@ https://zenodo.org/record/2656725/files/HDXNOEX_InChIKeys_14022019.txt S42 | HDX
https://zenodo.org/record/2656730/files/NEUROTOXINS_InChIKeys_14022019.txt S43 | NEUROTOXINS | Neurotoxicants Collection from Public Resources "A list of (potential) neurotoxicants compiled from public resources, details in Schymanski et al. 2019 DOI: 10.1039/C9EM00068B. Dataset DOI: 10.5281/zenodo.2656729" Toxins no low Structures only
https://zenodo.org/record/2656737/files/STATINS_InChIKeys_14022019.txt S44 | STATINS | Statins Collection from Public Resources "Statins, also known as HMG-CoA reductase inhibitors or 3-hydroxy-3-methyl-glutaryl-coenzyme A reductase inhibitors, are a class of lipid-lowering medications. This list has been compiled from information on Wikipedia (https://en.wikipedia.org/wiki/Statin#Available_forms) and PubMed MeSH terms. Data from CompTox Chemicals Dashboard. Dataset DOI: 10.5281/zenodo.2656736" Pharma no low Structures only
https://zenodo.org/record/3247728/files/SYNTHCANNAB_InChIKeys_17062019.txt S45 | SYNTHCANNAB | Synthetic Cannabinoids "Synthetic cannabinoids are a class of molecules that bind to cannabinoid receptors in the body (the same receptors to which THC and CBD attach, which are cannabinoids in cannabis plants). Synthetic cannabinoids are also designer drugs that are often sprayed onto plant matter. This list is assembled from Wikipedia, public databases, and scientific literature, originally from CompTox (now under the combined list PSYCHOCANNAB). Dataset DOI: 10.5281/zenodo.2656740" Pharma|Toxin no low Structures only
https://zenodo.org/record/3653161/files/PFASNTREV19_InChIKeys_17042019.txt S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019 "List of PFAS (per- and polyfluoroalkyl substances) compiled in the non-target high resolution mass spectrometry (HRMS) PFAS review by Liu et al 2019, DOI: 10.1016/j.trac.2019.02.021. MS-ready list prepared by Yanna Liu, Lisa D'Agostino, Emma Schymanski and Jon Martin. Note not all entries have structures. Dataset DOI: 10.5281/zenodo.2656744" PFAS|Expt|Lit yes high work in progress
https://zenodo.org/record/2658140/files/ECHA_Plastics_InChIKeys.txt S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA A list from the Plastic Additives Initiative Mapping Exercise by ECHA with several categories released on https://echa.europa.eu/mapping-exercise-plastic-additives-initiative and mapped to structures by CAS and Name by E. Schymanski. Dataset DOI: 10.5281/zenodo.2658139 Plastics|Use|Reg yes med-high work in progress
https://zenodo.org/record/3653161/files/PFASNTREV19_InChIKeys_17042019.txt S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019 "List of PFAS (per- and polyfluoroalkyl substances) compiled in the non-target high resolution mass spectrometry (HRMS) PFAS review by Liu et al 2019, DOI: 10.1016/j.trac.2019.02.021. MS-ready list prepared by Yanna Liu, Lisa D'Agostino, Emma Schymanski and Jon Martin. Note not all entries have structures. Dataset DOI: 10.5281/zenodo.2656744" PFAS|Expt|Lit yes high Done
https://zenodo.org/record/2658140/files/ECHA_Plastics_InChIKeys.txt S47 | ECHAPLASTICS | A list from the Plastic Additives Initiative Mapping Exercise by ECHA A list from the Plastic Additives Initiative Mapping Exercise by ECHA with several categories released on https://echa.europa.eu/mapping-exercise-plastic-additives-initiative and mapped to structures by CAS and Name by E. Schymanski. Dataset DOI: 10.5281/zenodo.2658139 Plastics|Use|Reg yes med-high Done
https://zenodo.org/record/2658144/files/CPPdb_ListA_InChIKeys.txt S48 | CCPDBLISTA | Database of Chemicals associated with Plastic Packaging (CPPdb) List A "Database of Chemicals associated with Plastic Packaging (CPPdb) is a database of chemicals likely (List A) and possibly (List B) associated with plastic packaging, with hazard data, from Groh et al 2019 DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh & E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773. SLE Dataset List A DOI: 10.5281/zenodo.2658143" Plastics|Use|Reg yes med-high Superceded by FCCdb
https://zenodo.org/record/2658153/files/CPPdb_ListB_InChIKeys.txt S49 | CCPDBLISTB | Database of Chemicals associated with Plastic Packaging (CPPdb) List B "Database of Chemicals associated with Plastic Packaging (CPPdb) is a database of chemicals likely (List A) and possibly (List B) associated with plastic packaging, with hazard data, from Groh et al 2019 DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh & E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773. SLE Dataset List B DOI: 10.5281/zenodo.2658152" Plastics|Use|Reg yes med-high Superceded by FCCdb
https://zenodo.org/record/2658163/files/CCSdatabase_InChIKeys_06032019.txt S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium "The Unified Collision Cross Section (CCS) Compendium contains >3800 experimental collision cross section values (drift tube MS) for multiple adducts, provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/. Dataset DOI: 10.5281/zenodo.2658162" CCS|Expt yes done Done
......@@ -85,4 +85,7 @@ https://zenodo.org/record/5500132/files/EAWAGPMT_InChIKeys.txt S82 | EAWAGPMT |
https://zenodo.org/record/5720185/files/CCL5_InChIKeys.txt S83 | CCL5 | Contaminant Candidate List CCL 5 (Draft) "The CCL 5 is a (currently draft) list of contaminants that are currently not subject to any proposed or promulgated US primary drinking water regulations, but are known or anticipated to occur in public water systems. Microcystins are listed in S85. From: https://www.epa.gov/ccl/contaminant-candidate-list-5-ccl-5. Dataset DOI: 10.5281/zenodo.5533801" DBP yes med to do
https://zenodo.org/record/5535288/files/UFZHSFPMT_InChIKeys.txt S84 | UFZHSFPMT | PMT Suspect List from UFZ and HSF "A suspect screening list of 1310 potentially persistent and mobile chemicals from UFZ and HSF, described in Neuwald, Muschket et al. (2021) DOI: 10.1016/j.watres.2021.117645 & 10.5281/zenodo.5503379. Dataset DOI: 10.5281/zenodo.5535287" PMT no med contains some reference information
https://zenodo.org/record/5665356/files/MICROCYSTINS_InChIKeys.txt S85 | MICROCYSTINS | Microcystins from CyanoMetDB "A list of over 300 microcystins extracted from CyanoMetDB (latest version), mostly of natural origin. Provided by L. Janssen, Eawag. Dataset DOI: 10.5281/zenodo.5665355" NP|Toxins no none already contained within CyanoMetDB
https://zenodo.org/record/5752545/files/TATTOOINK_InChIKeys.txt S86 | TATTOOINK | Regulated Tattoo Ink Ingredients as per EU regulation 2020/2081 "A list of regulated ingredients for tattoo ink and permanent make up (https://ec.europa.eu/jrc/en/news/how-safe-are-our-tattoos-and-permanent-makeup), Appendix 13 added to Commission Regulation (EU) 2020/2081, 14 December 2020 amending Annex XVII of REACH (https://eur-lex.europa.eu/eli/reg/2020/2081/oj). Dataset DOI: 10.5281/zenodo.5710243" Tattoo part med Interesting annotation and values
https://zenodo.org/record/5752545/files/TATTOOINK_InChIKeys.txt S86 | TATTOOINK | Regulated Tattoo Ink Ingredients as per EU regulation 2020/2081 "A list of regulated ingredients for tattoo ink and permanent make up (https://ec.europa.eu/jrc/en/news/how-safe-are-our-tattoos-and-permanent-makeup), Appendix 13 added to Commission Regulation (EU) 2020/2081, 14 December 2020 amending Annex XVII of REACH (https://eur-lex.europa.eu/eli/reg/2020/2081/oj). Dataset DOI: 10.5281/zenodo.5710243" Tattoo part med Done
https://zenodo.org/record/5767357/files/CHLORINETPS_InChIKeys.txt S87 | CHLORINETPS | List of Chlorination Byproducts of 137 CECs and Small Disinfection Byproducts "A list of chlorination byproducts of 137 contaminants of emerging concern (CECs) and small molecular weight disinfection byproducts from the CHLORINE_TPs database, described in Postigo et al DOI: 10.1016/j.teac.2021.e00148. 91% are amenable to LC-ESI-HRMS. Dataset DOI: 10.5281/zenodo.5767356" DBP yes high to discuss (lots of detail)
https://zenodo.org/record/5770442/files/UBABIOCIDES_InChIKeys.txt S88 | UBABIOCIDES | List of Prioritized Biocides from UBA "A merged list of prioritized biocidal active substances provided by UBA (German Environment Agency) with relevant transformation products of various environmental compartments from 10 different entry paths. Addendum (https://www.umweltbundesamt.de/sites/default/files/medien/1410/publikationen/addendum_priolisten_final_0.pdf) released Sept. 2021, updating UBA Texte 114/2017 (https://www.umweltbundesamt.de/en/publikationen/are-biocide-emissions-into-the-environment-already). Dataset DOI: 10.5281/zenodo.5767494" Pest yes high to discuss (lots of detail)
https://zenodo.org/record/5769583/files/PRORISKPFAS_InChIKeys.txt S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat "A compiled list of 4777 PFAS compounds occurring in NORMAN SusDat, created by merging SLE lists S9, S14, S25, S46, and S80 and searching for additional fluorinated content in SusDat. Provided by Kelsey Ng, EI. Manuscript in preparation entitled: ""Target and suspect screening of PFAS in wastewater, river water, ground water and biota samples in the Danube River Basin"". Dataset DOI: 10.5281/zenodo.5769582" PFAS no none Structures only
......@@ -89,3 +89,6 @@ https://zenodo.org/record/5720185/files/CCL5.csv S83_CCL5 S83.0.1.1 23-Nov-21 10
https://zenodo.org/record/5535288/files/UFZ_HSF_SuspectList_PM_candidates_210909.csv S84_UFZHSFPMT S84.0.1.0 29-Sep-21 10.5281/zenodo.5535287 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Substance_Name 10.1016/j.watres.2021.117645 | 10.5281/zenodo.5503379
https://zenodo.org/record/5665356/files/MICROCYSTINS.csv S85_MICROCYSTINS S85.0.1.0 10-Nov-21 10.5281/zenodo.5665355 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name
https://zenodo.org/record/5752545/files/TATTOOINK.csv S86_TATTOOINK S86.0.1.2 3-Dec-21 10.5281/zenodo.5710243 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Synonym|EC No|CASRN
https://zenodo.org/record/5767357/files/CHLORINETPS.csv S87_CHLORINETPS S87.0.1.0 8-Dec-21 10.5281/zenodo.5767356 https://www.norman-network.com/nds/SLE/ SMILES StdInChIKey StdInChI Systematic_name 10.1016/j.teac.2021.e00148
https://zenodo.org/record/5770442/files/UBABIOCIDES.csv S88_UBABIOCIDES S88.0.1.1 9-Dec-21 10.5281/zenodo.5767494 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Preferred_Name|Synonym
https://zenodo.org/record/5769583/files/PRORISKPFAS.csv S89_PRORISKPFAS S89.0.1.0 9-Dec-21 10.5281/zenodo.5769582 https://www.norman-network.com/nds/SLE/ SMILES_MS_ready StdInChIKey StdInChI
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